Molecule card · MolClass #30962
49722247
49722247: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49722247Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30962
- InChIKey
- SAEVYOBFBQILJW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=3C=C(C(=O)N2CCOCC2)N(C)S(=O)(=O)N=3
- Standard InChI
- InChI=1S/C16H19N3O4S/c1-12-3-5-13(6-4-12)14-11-15(18(2)24(21,22)17-14)16(20)19-7-9-23-10-8-19/h3-6,11H,7-10H2,1-2H3
- Stored Murcko scaffold
- N=1SNC(=CC1c2ccccc2)[CH]N3CCOCC3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.618
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 49722247